PC-Compounds ::= { { id { id cid 17586128 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 18, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 11, 12, 15, 23, 18, 22, 15, 17, 19, 12, 17, 30, 16, 19, 33, 10, 11, 13, 12, 15, 14, 24, 25, 26, 27, 28, 29, 18, 31, 32, 19, 20, 21, 34, 22, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 62633, 10, -4 }, { 29511, 10, -4 }, { 89659, 10, -4 }, { 34863, 10, -4 }, { 71863, 10, -4 }, { 54543, 10, -4 }, { 54543, 10, -4 }, { 71863, 10, -4 }, { 49543, 10, -4 }, { 46453, 10, -4 }, { 59543, 10, -4 }, { 54543, 10, -4 }, { 43665, 10, -4 }, { 65421, 10, -4 }, { 36942, 10, -4 }, { 71863, 10, -4 }, { 63203, 10, -4 }, { 80524, 10, -4 }, { 63203, 10, -4 }, { 81569, 10, -4 }, { 9135, 10, -3 }, { 9635, 10, -3 }, { 2, 10, 0 }, { 38649, 10, -4 }, { 40021, 10, -4 }, { 48681, 10, -4 }, { 60405, 10, -4 }, { 69065, 10, -4 }, { 70436, 10, -4 }, { 49173, 10, -4 }, { 69743, 10, -4 }, { 65757, 10, -4 }, { 77233, 10, -4 }, { 76961, 10, -4 }, { 93872, 10, -4 }, { 102516, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 } }, y { { -22651, 10, -4 }, { -26252, 10, -4 }, { 2416, 10, -3 }, { -9779, 10, -4 }, { -6773, 10, -4 }, { 13227, 10, -4 }, { -6773, 10, -4 }, { 13227, 10, -4 }, { -32161, 10, -4 }, { -22651, 10, -4 }, { -32161, 10, -4 }, { -16773, 10, -4 }, { -40252, 10, -4 }, { -40252, 10, -4 }, { -19561, 10, -4 }, { 23227, 10, -4 }, { -1773, 10, -4 }, { 28227, 10, -4 }, { 8227, 10, -4 }, { 38172, 10, -4 }, { 40252, 10, -4 }, { 31591, 10, -4 }, { -23162, 10, -4 }, { -36607, 10, -4 }, { -45267, 10, -4 }, { -43896, 10, -4 }, { -43896, 10, -4 }, { -45267, 10, -4 }, { -36607, 10, -4 }, { -3673, 10, -4 }, { 29053, 10, -4 }, { 22151, 10, -4 }, { 10127, 10, -4 }, { 42321, 10, -4 }, { 45915, 10, -4 }, { 30943, 10, -4 }, { -17265, 10, -4 }, { -21246, 10, -4 }, { -29058, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 9, 9, 10, 18, 20, 21 }, aid2 { 11, 12, 18, 22, 10, 11, 12, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 473, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07338004000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04E1D806328D82C004488C02A9D2D8008308806528 190888918E4CC80E663AE4B5BB9719A8E6C611F8E9C69811020E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-4,5-dimethyl-thiophene-3-carbo xylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(2-furanylmethylamino)-1,2-dioxoethyl]amino]-4,5-dim ethyl-3-thiophenecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carb oxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carb oxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino]-4,5-dimethyl-th iophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(2-furfurylamino)-2-keto-acetyl]amino]-4,5-dimethyl- thiophene-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H16N2O5S/c1-8-9(2)23-14(11(8)15(20)21-3)17-13( 19)12(18)16-7-10-5-4-6-22-10/h4-6H,7H2,1-3H3,(H,16,18)(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LCPDQJSRVFNWGP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.07799279" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H16N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)OC)NC(=O)C(=O)NCC2=CC=CO2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)OC)NC(=O)C(=O)NCC2=CC=CO2)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.07799279" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }